5,5-dimethyl-4-propan-2-ylhexan-3-one

C11H22O — CID 58124172

IUPAC5,5-dimethyl-4-propan-2-ylhexan-3-one
SMILESCCC(=O)C(C(C)C)C(C)(C)C
InChIInChI=1S/C11H22O/c1-7-9(12)10(8(2)3)11(4,5)6/h8,10H,7H2,1-6H3
InChIKeyDTSKWKZIFXCHRU-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.28
Rot. Bonds3

About 5,5-dimethyl-4-propan-2-ylhexan-3-one

5,5-dimethyl-4-propan-2-ylhexan-3-one (PubChem CID 58124172) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 5,5-dimethyl-4-propan-2-ylhexan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-4-propan-2-ylhexan-3-one
PubChem CID58124172
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name5,5-dimethyl-4-propan-2-ylhexan-3-one
SMILESCCC(=O)C(C(C)C)C(C)(C)C
InChIInChI=1S/C11H22O/c1-7-9(12)10(8(2)3)11(4,5)6/h8,10H,7H2,1-6H3
InChIKeyDTSKWKZIFXCHRU-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
4-methoxy-5-methylhexan-3-one
CID 83225971
2,2,3-trimethyl-4-oxohexanoic acid
CID 88507803
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
4,5,6-trimethylheptan-3-one
CID 123222791
(4R)-4-(tert-butylamino)-6-methylheptan-3-one
CID 88965299
2-hydroxy-2,6-dimethyl-3-propan-2-ylheptan-4-one
CID 121013764
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
2-aminopentan-3-one
CID 10986165
2,2-dimethyl-N-[(2S)-3-oxopentan-2-yl]propanamide
CID 126726603

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propan-2-ylhexan-3-one?
The IUPAC name of 5,5-dimethyl-4-propan-2-ylhexan-3-one (CID 58124172) is 5,5-dimethyl-4-propan-2-ylhexan-3-one.
What is the SMILES notation for 5,5-dimethyl-4-propan-2-ylhexan-3-one?
The canonical SMILES for 5,5-dimethyl-4-propan-2-ylhexan-3-one is CCC(=O)C(C(C)C)C(C)(C)C.
What is the InChIKey of 5,5-dimethyl-4-propan-2-ylhexan-3-one?
The InChIKey is DTSKWKZIFXCHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-7-9(12)10(8(2)3)11(4,5)6/h8,10H,7H2,1-6H3.
What are the key properties of 5,5-dimethyl-4-propan-2-ylhexan-3-one?
5,5-dimethyl-4-propan-2-ylhexan-3-one has a molecular weight of 170.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propan-2-ylhexan-3-one is sourced from PubChem (CID 58124172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).